2-cyclopropylpropanenitrile

• ChemBase ID: 247143
• Molecular Formular: C6H9N
• Molecular Mass: 95.14236
• Monoisotopic Mass: 95.07349929
• SMILES: C1(CC1)C(C#N)C
• Canonical SMILES: CC(C1CC1)C#N
• InChI: InChI=1S/C6H9N/c1-5(4-7)6-2-3-6/h5-6H,2-3H2,1H3
• InChIKey: XIXPBVLOLRFPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylpropanenitrile
• IUPAC Traditional name: 2-cyclopropylpropanenitrile
• Synonyms: 2-cyclopropylpropanenitrile

Database IDs

• MDL Number: MFCD11641456
• PubChem SID: 164303053
• PubChem CID: 22718913

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3459871
• LogD (pH = 7.4): 1.3459871
• Log P: 1.3459871
• Molar Refractivity: 28.1718 cm^3
• Polarizability: 10.893077 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.888

Product Information

• Purity: 95%